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CHEMDIV-ZINC04792616

 MMsINC code: MMs00956538
Type: Neutral
Formula: C27H24ClN3O3
SMILES:   Clc1cc(NC(=O)C2c3c(cccc3)C(=O)N(C)C2c2c3c(n(c2)C)cccc3)c(OC)
cc1
InChI:   InChI=1/C27H24ClN3O3/c1-30-15-20(17-8-6-7-11-22(17)30)25-24(18-9-4-5-10-19(18)27(33)31(25)2)26(32)29-21-14-16(28)12-13-23(21)34-3/h4-15,24-25H,1-3H3,(H,29,32)/t24-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.96 g/mol  logS: -6.21636  SlogP: 5.8442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175841  Sterimol/B1: 4.57319  Sterimol/B2: 4.88034  Sterimol/B3: 5.33377
  Sterimol/B4: 7.91032  Sterimol/L: 16.5926 
 
 Surface and Volume Properties
  Accessible surface: 730.386  Positive charged surface: 459.977  Negative charged surface: 266.481  Volume: 441.25
  Hydrophobic surface: 678.911  Hydrophilic surface: 51.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.